Published April 29, 2026
| Version v1.0
Dataset
Open
NUTPUN
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUTPUN. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270198002510 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.817 |
| E(S2) SA-CASSCF / eV | 3.443 |
| E(T1) SA-CASSCF / eV | 2.673 |
| E(T2) SA-CASSCF / eV | 2.935 |
| f(S1) SA-CASSCF | 3.97e-06 |
| f(S2) SA-CASSCF | 1.41e-06 |
| E(S1) SC-NEVPT2 / eV | 2.622 |
| E(S2) SC-NEVPT2 / eV | 3.3 |
| E(T1) SC-NEVPT2 / eV | 2.503 |
| E(T2) SC-NEVPT2 / eV | 3.055 |
| f(S1) SC-NEVPT2 | 3.7e-06 |
| f(S2) SC-NEVPT2 | 1.35e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUTPUN |
| SMILES | S=C(NCc1ccccn1)C(=S)NCc1ccccn1 |
| InChI | InChI=1S/C14H14N4S2/c19-13(17-9-11-5-1-3-7-15-11)14(20)18-10-12-6-2-4-8-16-12/h1-8H,9-10H2,(H,17,19)(H,18,20) |
| Molecular Formula | C14 H14 N4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUTPUN&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |